2-[1-[(1-octylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

C31H54N2O6 — CID 19893417

IUPAC2-[1-[(1-octylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCCCCCCCCC1(C(=O)NC2(C(CNC(=O)C3OC(C)(C)OCC3(C)C)C(=O)O)CCCCC2)CCC1
InChIInChI=1S/C31H54N2O6/c1-6-7-8-9-10-12-16-30(17-15-18-30)27(37)33-31(19-13-11-14-20-31)23(26(35)36)21-32-25(34)24-28(2,3)22-38-29(4,5)39-24/h23-24H,6-22H2,1-5H3,(H,32,34)(H,33,37)(H,35,36)
InChIKeyWODHOEOFABMSLM-UHFFFAOYSA-N
MW550.78 g/mol
LogP5.72
Rot. Bonds14

About 2-[1-[(1-octylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

2-[1-[(1-octylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 19893417) has the molecular formula C31H54N2O6 and a molecular weight of 550.78 g/mol. Its IUPAC name is 2-[1-[(1-octylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[1-[(1-octylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
PubChem CID19893417
Molecular FormulaC31H54N2O6
Molecular Weight550.78 g/mol
Exact Mass550.40
IUPAC Name2-[1-[(1-octylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCCCCCCCCC1(C(=O)NC2(C(CNC(=O)C3OC(C)(C)OCC3(C)C)C(=O)O)CCCCC2)CCC1
InChIInChI=1S/C31H54N2O6/c1-6-7-8-9-10-12-16-30(17-15-18-30)27(37)33-31(19-13-11-14-20-31)23(26(35)36)21-32-25(34)24-28(2,3)22-38-29(4,5)39-24/h23-24H,6-22H2,1-5H3,(H,32,34)(H,33,37)(H,35,36)
InChIKeyWODHOEOFABMSLM-UHFFFAOYSA-N
XLogP5.72
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.78
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-octylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[1-[(1-octylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 19893417) is 2-[1-[(1-octylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[1-[(1-octylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[1-[(1-octylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CCCCCCCCC1(C(=O)NC2(C(CNC(=O)C3OC(C)(C)OCC3(C)C)C(=O)O)CCCCC2)CCC1.
What is the InChIKey of 2-[1-[(1-octylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The InChIKey is WODHOEOFABMSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N2O6/c1-6-7-8-9-10-12-16-30(17-15-18-30)27(37)33-31(19-13-11-14-20-31)23(26(35)36)21-32-25(34)24-28(2,3)22-38-29(4,5)39-24/h23-24H,6-22H2,1-5H3,(H,32,34)(H,33,37)(H,35,36).
What are the key properties of 2-[1-[(1-octylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
2-[1-[(1-octylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 550.78 g/mol, XLogP of 5.72, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-octylcyclobutanecarbonyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 19893417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).